REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3gaj_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIYTKNGDKG QTRIIGKQIL YKNDPRVAAY GEVDELNSWV GYTKSLINSH DATA SEQUENCE TQVLSNELEE IQQLLFDCGH DLATPADDER HSFKFKQEQP TVWLEEKIDN DATA SEQUENCE YTQVVPAVKK FILPGGTQLA SALHVARTIT RRAERQIVQL MREEQINQDV DATA SEQUENCE LIFINRLSDY FFAAARYANY LEQQPDMLYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.456 176.600 -0.240 0.000 0.988 2 K CA 0.000 56.088 56.287 -0.331 0.000 0.838 2 K CB 0.000 32.042 32.500 -0.764 0.000 1.064 3 I N -0.686 119.827 120.570 -0.095 0.000 2.614 3 I HA -0.082 4.087 4.170 -0.002 0.000 0.258 3 I C 0.487 176.643 176.117 0.066 0.000 1.189 3 I CA 0.685 61.996 61.300 0.019 0.000 1.462 3 I CB -0.305 37.750 38.000 0.092 0.000 1.092 3 I HN 0.486 nan 8.210 nan 0.000 0.442 4 Y N 1.503 121.817 120.300 0.023 0.000 2.425 4 Y HA 0.522 5.071 4.550 -0.002 0.000 0.347 4 Y C 1.473 177.384 175.900 0.018 0.000 0.976 4 Y CA -0.568 57.544 58.100 0.021 0.000 1.190 4 Y CB 0.320 38.791 38.460 0.019 0.000 1.136 4 Y HN 0.060 nan 8.280 nan 0.000 0.517 5 T N -0.859 113.734 114.554 0.065 0.000 3.037 5 T HA 0.107 4.456 4.350 -0.002 0.000 0.251 5 T C 0.856 175.594 174.700 0.064 0.000 1.079 5 T CA 0.361 62.471 62.100 0.016 0.000 1.067 5 T CB -0.294 68.580 68.868 0.010 0.000 0.948 5 T HN 0.840 nan 8.240 nan 0.000 0.496 6 K N 0.073 120.539 120.400 0.111 0.000 3.547 6 K HA -0.204 4.115 4.320 -0.002 0.000 0.309 6 K C 0.686 177.319 176.600 0.055 0.000 1.324 6 K CA 0.971 57.315 56.287 0.094 0.000 0.988 6 K CB -1.880 30.680 32.500 0.100 0.000 1.261 6 K HN 0.332 nan 8.250 nan 0.000 0.444 7 N N 0.508 119.233 118.700 0.042 0.000 2.364 7 N HA -0.076 4.663 4.740 -0.002 0.000 0.183 7 N C 1.681 177.203 175.510 0.021 0.000 1.022 7 N CA 1.625 54.689 53.050 0.024 0.000 0.883 7 N CB -0.150 38.346 38.487 0.015 0.000 0.965 7 N HN 0.522 nan 8.380 nan 0.000 0.438 8 G N -0.190 108.629 108.800 0.032 0.000 2.985 8 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.209 8 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.209 8 G C 0.844 175.763 174.900 0.031 0.000 1.165 8 G CA -0.110 45.007 45.100 0.028 0.000 0.776 8 G HN 0.099 nan 8.290 nan 0.000 0.541 9 D N 0.429 120.848 120.400 0.032 0.000 2.310 9 D HA -0.017 4.622 4.640 -0.002 0.000 0.212 9 D C 2.080 178.398 176.300 0.030 0.000 0.965 9 D CA 0.586 54.605 54.000 0.032 0.000 0.879 9 D CB 0.255 41.074 40.800 0.033 0.000 0.921 9 D HN 0.206 nan 8.370 nan 0.000 0.510 10 K N -1.099 119.317 120.400 0.026 0.000 2.372 10 K HA 0.384 4.703 4.320 -0.002 0.000 0.200 10 K C 1.309 177.940 176.600 0.051 0.000 1.022 10 K CA 0.437 56.743 56.287 0.032 0.000 1.125 10 K CB 0.681 33.192 32.500 0.019 0.000 0.855 10 K HN 0.319 nan 8.250 nan 0.000 0.524 11 G N 0.523 109.353 108.800 0.049 0.000 2.179 11 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.220 11 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.220 11 G C -0.073 174.864 174.900 0.062 0.000 0.990 11 G CA -0.113 45.040 45.100 0.089 0.000 0.646 11 G HN 0.469 nan 8.290 nan 0.000 0.517 12 Q N -0.195 119.586 119.800 -0.032 0.000 2.297 12 Q HA 0.741 5.080 4.340 -0.002 0.000 0.268 12 Q C -0.538 175.439 176.000 -0.039 0.000 1.045 12 Q CA -0.237 55.506 55.803 -0.100 0.000 0.861 12 Q CB 2.304 30.912 28.738 -0.217 0.000 1.344 12 Q HN 0.157 nan 8.270 nan 0.000 0.452 13 T N 0.143 114.679 114.554 -0.030 0.000 2.868 13 T HA 0.380 4.729 4.350 -0.002 0.000 0.306 13 T C -1.375 173.331 174.700 0.009 0.000 1.224 13 T CA -0.737 61.367 62.100 0.005 0.000 1.012 13 T CB 1.211 70.099 68.868 0.033 0.000 1.221 13 T HN 0.321 nan 8.240 nan 0.000 0.499 14 R N 2.528 123.039 120.500 0.018 0.000 2.357 14 R HA 0.500 4.838 4.340 -0.002 0.000 0.296 14 R C 0.541 176.857 176.300 0.026 0.000 1.052 14 R CA -0.347 55.758 56.100 0.008 0.000 0.988 14 R CB 0.493 30.790 30.300 -0.005 0.000 1.025 14 R HN 0.726 nan 8.270 nan 0.000 0.469 15 I N -0.637 119.936 120.570 0.005 0.000 3.842 15 I HA 0.447 4.616 4.170 -0.002 0.000 0.273 15 I C 0.383 176.414 176.117 -0.143 0.000 1.348 15 I CA -1.021 60.259 61.300 -0.033 0.000 0.948 15 I CB 0.549 38.558 38.000 0.015 0.000 1.534 15 I HN 0.324 nan 8.210 nan 0.000 0.656 16 I N 1.606 122.023 120.570 -0.255 0.000 2.556 16 I HA 0.401 4.569 4.170 -0.002 0.000 0.284 16 I C 0.860 176.771 176.117 -0.342 0.000 1.114 16 I CA 1.124 62.196 61.300 -0.380 0.000 1.418 16 I CB 0.169 37.856 38.000 -0.521 0.000 1.394 16 I HN 1.020 nan 8.210 nan 0.000 0.552 17 G N 5.701 114.267 108.800 -0.391 0.000 2.545 17 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.216 17 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.216 17 G C 0.237 175.114 174.900 -0.038 0.000 1.314 17 G CA -0.272 44.763 45.100 -0.108 0.000 0.906 17 G HN 0.622 nan 8.290 nan 0.000 0.563 18 K N 0.430 120.831 120.400 0.001 0.000 2.379 18 K HA 0.124 4.443 4.320 -0.002 0.000 0.194 18 K C 1.231 177.825 176.600 -0.011 0.000 1.031 18 K CA 0.227 56.515 56.287 0.001 0.000 1.037 18 K CB 0.199 32.707 32.500 0.012 0.000 0.824 18 K HN 0.508 nan 8.250 nan 0.000 0.516 19 Q N 1.498 121.289 119.800 -0.015 0.000 2.352 19 Q HA 0.219 4.558 4.340 -0.002 0.000 0.260 19 Q C -0.028 175.962 176.000 -0.017 0.000 0.976 19 Q CA -0.066 55.730 55.803 -0.013 0.000 0.881 19 Q CB 0.928 29.663 28.738 -0.004 0.000 1.235 19 Q HN 0.264 nan 8.270 nan 0.000 0.419 20 I N -0.634 119.920 120.570 -0.027 0.000 2.562 20 I HA 0.643 4.811 4.170 -0.002 0.000 0.301 20 I C -1.114 174.972 176.117 -0.052 0.000 1.003 20 I CA -1.011 60.265 61.300 -0.040 0.000 1.127 20 I CB 1.210 39.172 38.000 -0.063 0.000 1.304 20 I HN 0.426 nan 8.210 nan 0.000 0.446 21 L N 4.078 125.274 121.223 -0.046 0.000 2.393 21 L HA 0.491 4.830 4.340 -0.002 0.000 0.260 21 L C -0.974 175.867 176.870 -0.049 0.000 1.002 21 L CA -0.916 53.910 54.840 -0.025 0.000 0.818 21 L CB 2.172 44.258 42.059 0.044 0.000 1.369 21 L HN 0.527 nan 8.230 nan 0.000 0.412 22 Y N 0.946 121.246 120.300 0.001 0.000 2.578 22 Y HA -0.065 4.484 4.550 -0.002 0.000 0.339 22 Y C 1.392 177.281 175.900 -0.018 0.000 1.231 22 Y CA 0.326 58.423 58.100 -0.006 0.000 1.461 22 Y CB 0.485 38.940 38.460 -0.008 0.000 1.323 22 Y HN 0.455 nan 8.280 nan 0.000 0.590 23 K N 1.151 121.648 120.400 0.162 0.000 2.283 23 K HA -0.139 4.179 4.320 -0.002 0.000 0.202 23 K C 1.136 177.749 176.600 0.021 0.000 1.048 23 K CA 1.151 57.471 56.287 0.055 0.000 0.948 23 K CB -0.064 32.460 32.500 0.039 0.000 0.742 23 K HN 0.645 nan 8.250 nan 0.000 0.458 24 N N 0.729 119.456 118.700 0.046 0.000 2.383 24 N HA -0.102 4.637 4.740 -0.002 0.000 0.192 24 N C -0.143 175.365 175.510 -0.003 0.000 1.141 24 N CA 0.267 53.314 53.050 -0.005 0.000 0.851 24 N CB -0.073 38.396 38.487 -0.030 0.000 0.976 24 N HN 0.072 nan 8.380 nan 0.000 0.465 25 D N 1.812 122.233 120.400 0.035 0.000 2.472 25 D HA 0.018 4.657 4.640 -0.002 0.000 0.237 25 D C -1.388 174.906 176.300 -0.009 0.000 1.141 25 D CA -1.250 52.771 54.000 0.034 0.000 0.875 25 D CB 1.739 42.580 40.800 0.068 0.000 1.192 25 D HN -0.012 nan 8.370 nan 0.000 0.450 26 P HA -0.172 nan 4.420 nan 0.000 0.217 26 P C 1.328 178.619 177.300 -0.016 0.000 1.148 26 P CA 1.219 64.313 63.100 -0.011 0.000 0.834 26 P CB 0.098 31.801 31.700 0.006 0.000 0.783 27 R N -0.238 120.268 120.500 0.009 0.000 2.066 27 R HA -0.087 4.252 4.340 -0.002 0.000 0.232 27 R C 1.868 178.115 176.300 -0.087 0.000 1.131 27 R CA 1.447 57.577 56.100 0.048 0.000 0.955 27 R CB -0.750 29.623 30.300 0.122 0.000 0.851 27 R HN 0.011 nan 8.270 nan 0.000 0.432 28 V N 1.148 120.938 119.914 -0.206 0.000 2.427 28 V HA -0.184 3.935 4.120 -0.002 0.000 0.248 28 V C 2.481 178.257 176.094 -0.530 0.000 1.051 28 V CA 1.800 63.751 62.300 -0.582 0.000 1.048 28 V CB -0.680 30.977 31.823 -0.278 0.000 0.666 28 V HN 0.520 nan 8.190 nan 0.000 0.456 29 A N 0.092 122.762 122.820 -0.251 0.000 1.933 29 A HA -0.088 4.231 4.320 -0.002 0.000 0.218 29 A C 2.428 179.921 177.584 -0.153 0.000 1.175 29 A CA 2.034 53.969 52.037 -0.170 0.000 0.628 29 A CB -0.699 18.246 19.000 -0.092 0.000 0.814 29 A HN 0.551 nan 8.150 nan 0.000 0.444 30 A N -0.289 122.458 122.820 -0.121 0.000 1.858 30 A HA -0.054 4.264 4.320 -0.002 0.000 0.216 30 A C 2.164 179.746 177.584 -0.002 0.000 1.190 30 A CA 1.641 53.658 52.037 -0.034 0.000 0.617 30 A CB -1.031 17.982 19.000 0.022 0.000 0.827 30 A HN 1.042 nan 8.150 nan 0.000 0.443 31 Y N -1.010 119.275 120.300 -0.025 0.000 2.457 31 Y HA 0.287 4.836 4.550 -0.003 0.000 0.292 31 Y C 2.087 177.972 175.900 -0.026 0.000 1.125 31 Y CA 0.285 58.360 58.100 -0.041 0.000 1.254 31 Y CB -1.150 37.266 38.460 -0.073 0.000 1.012 31 Y HN 0.090 nan 8.280 nan 0.000 0.555 32 G N 1.004 109.645 108.800 -0.265 0.000 2.418 32 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.217 32 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.217 32 G C 1.513 176.396 174.900 -0.027 0.000 1.158 32 G CA 0.927 45.947 45.100 -0.134 0.000 0.771 32 G HN 0.382 nan 8.290 nan 0.000 0.545 33 E N 0.443 120.627 120.200 -0.027 0.000 2.150 33 E HA -0.059 4.290 4.350 -0.002 0.000 0.193 33 E C 2.822 179.455 176.600 0.054 0.000 0.985 33 E CA 0.571 56.977 56.400 0.011 0.000 0.814 33 E CB -0.385 29.316 29.700 0.001 0.000 0.752 33 E HN 0.333 nan 8.360 nan 0.000 0.466 34 V N 1.870 121.826 119.914 0.070 0.000 2.407 34 V HA -0.229 3.889 4.120 -0.002 0.000 0.248 34 V C 2.191 178.357 176.094 0.120 0.000 1.055 34 V CA 1.955 64.315 62.300 0.101 0.000 1.049 34 V CB -0.472 31.406 31.823 0.091 0.000 0.662 34 V HN 0.156 nan 8.190 nan 0.000 0.455 35 D N 0.079 120.544 120.400 0.110 0.000 2.117 35 D HA -0.208 4.430 4.640 -0.002 0.000 0.198 35 D C 2.215 178.594 176.300 0.132 0.000 0.982 35 D CA 1.578 55.653 54.000 0.125 0.000 0.828 35 D CB -0.055 40.814 40.800 0.115 0.000 0.967 35 D HN 0.555 nan 8.370 nan 0.000 0.464 36 E N -0.715 119.549 120.200 0.106 0.000 2.085 36 E HA -0.193 4.156 4.350 -0.002 0.000 0.194 36 E C 2.171 178.872 176.600 0.168 0.000 0.994 36 E CA 0.732 57.201 56.400 0.116 0.000 0.801 36 E CB -0.203 29.537 29.700 0.068 0.000 0.743 36 E HN 0.246 nan 8.360 nan 0.000 0.453 37 L N 1.627 122.946 121.223 0.159 0.000 2.012 37 L HA -0.206 4.132 4.340 -0.002 0.000 0.210 37 L C 1.896 178.919 176.870 0.255 0.000 1.073 37 L CA 2.129 57.094 54.840 0.208 0.000 0.748 37 L CB -0.833 41.341 42.059 0.192 0.000 0.891 37 L HN 0.191 nan 8.230 nan 0.000 0.431 38 N N -1.565 117.270 118.700 0.224 0.000 2.104 38 N HA -0.203 4.536 4.740 -0.002 0.000 0.190 38 N C 1.734 177.366 175.510 0.203 0.000 1.024 38 N CA 1.247 54.433 53.050 0.226 0.000 0.853 38 N CB 0.037 38.656 38.487 0.221 0.000 1.008 38 N HN 0.412 nan 8.380 nan 0.000 0.424 39 S N 0.026 115.844 115.700 0.197 0.000 2.368 39 S HA -0.146 4.322 4.470 -0.002 0.000 0.225 39 S C 1.377 176.090 174.600 0.189 0.000 1.030 39 S CA 0.644 58.950 58.200 0.176 0.000 0.999 39 S CB -0.445 62.854 63.200 0.164 0.000 0.844 39 S HN 0.522 nan 8.310 nan 0.000 0.459 40 W N 2.392 123.747 121.300 0.092 0.000 2.363 40 W HA -0.133 4.525 4.660 -0.004 0.000 0.296 40 W C 1.696 178.289 176.519 0.123 0.000 1.212 40 W CA 0.904 58.306 57.345 0.094 0.000 1.260 40 W CB -0.315 29.157 29.460 0.020 0.000 1.131 40 W HN 0.099 nan 8.180 nan 0.000 0.530 41 V N 1.281 121.262 119.914 0.112 0.000 2.343 41 V HA -0.255 3.864 4.120 -0.002 0.000 0.247 41 V C 2.682 178.774 176.094 -0.003 0.000 1.051 41 V CA 2.156 64.504 62.300 0.079 0.000 1.036 41 V CB -1.637 30.338 31.823 0.254 0.000 0.654 41 V HN 0.333 nan 8.190 nan 0.000 0.451 42 G N -1.446 107.368 108.800 0.023 0.000 2.440 42 G HA2 -0.345 3.613 3.960 -0.002 0.000 0.218 42 G HA3 -0.345 3.613 3.960 -0.002 0.000 0.218 42 G C 1.556 176.399 174.900 -0.096 0.000 1.154 42 G CA 1.185 46.284 45.100 -0.002 0.000 0.767 42 G HN 0.559 nan 8.290 nan 0.000 0.552 43 Y N 1.887 122.003 120.300 -0.306 0.000 2.145 43 Y HA -0.139 4.409 4.550 -0.003 0.000 0.286 43 Y C 3.115 178.722 175.900 -0.489 0.000 1.145 43 Y CA 2.208 60.040 58.100 -0.448 0.000 1.148 43 Y CB -0.448 37.584 38.460 -0.714 0.000 0.981 43 Y HN 0.197 nan 8.280 nan 0.000 0.507 44 T N 0.504 114.713 114.554 -0.575 0.000 2.684 44 T HA -0.247 4.101 4.350 -0.002 0.000 0.267 44 T C 1.886 176.435 174.700 -0.250 0.000 1.036 44 T CA 1.874 63.731 62.100 -0.404 0.000 1.148 44 T CB -0.312 68.411 68.868 -0.241 0.000 0.863 44 T HN 0.278 nan 8.240 nan 0.000 0.436 45 K N 1.134 121.439 120.400 -0.159 0.000 2.147 45 K HA -0.113 4.205 4.320 -0.002 0.000 0.205 45 K C 2.453 178.971 176.600 -0.136 0.000 1.049 45 K CA 1.483 57.721 56.287 -0.081 0.000 0.936 45 K CB -0.189 32.303 32.500 -0.013 0.000 0.722 45 K HN 0.436 nan 8.250 nan 0.000 0.446 46 S N 0.210 115.770 115.700 -0.234 0.000 2.507 46 S HA -0.056 4.412 4.470 -0.002 0.000 0.235 46 S C 1.587 176.033 174.600 -0.258 0.000 0.988 46 S CA 0.588 58.642 58.200 -0.242 0.000 0.944 46 S CB -0.230 62.789 63.200 -0.301 0.000 0.762 46 S HN 0.333 nan 8.310 nan 0.000 0.526 47 L N 0.911 121.962 121.223 -0.287 0.000 2.592 47 L HA 0.338 4.676 4.340 -0.002 0.000 0.227 47 L C 0.463 177.262 176.870 -0.118 0.000 1.127 47 L CA -0.326 54.383 54.840 -0.219 0.000 0.884 47 L CB -0.246 41.667 42.059 -0.244 0.000 1.065 47 L HN 0.278 nan 8.230 nan 0.000 0.457 48 I N 2.316 122.832 120.570 -0.091 0.000 2.815 48 I HA -0.085 4.083 4.170 -0.002 0.000 0.291 48 I C 0.203 176.301 176.117 -0.032 0.000 1.209 48 I CA 0.695 61.969 61.300 -0.043 0.000 1.431 48 I CB 0.184 38.172 38.000 -0.020 0.000 1.351 48 I HN 0.372 nan 8.210 nan 0.000 0.585 49 N N 2.090 120.784 118.700 -0.010 0.000 3.167 49 N HA 0.231 4.969 4.740 -0.002 0.000 0.323 49 N C 0.424 175.952 175.510 0.029 0.000 1.478 49 N CA -0.291 52.766 53.050 0.011 0.000 0.753 49 N CB 0.263 38.764 38.487 0.023 0.000 1.721 49 N HN 0.393 nan 8.380 nan 0.000 0.618 50 S N -1.610 114.114 115.700 0.041 0.000 2.419 50 S HA -0.178 4.291 4.470 -0.002 0.000 0.233 50 S C 1.096 175.667 174.600 -0.049 0.000 1.016 50 S CA 1.074 59.267 58.200 -0.012 0.000 0.974 50 S CB -0.870 62.303 63.200 -0.046 0.000 0.786 50 S HN 0.626 nan 8.310 nan 0.000 0.492 51 H N 1.790 120.824 119.070 -0.060 0.000 2.495 51 H HA 0.104 4.658 4.556 -0.003 0.000 0.287 51 H C 1.989 177.258 175.328 -0.098 0.000 1.033 51 H CA 1.663 57.661 56.048 -0.084 0.000 1.307 51 H CB 0.026 29.727 29.762 -0.102 0.000 1.401 51 H HN 0.736 nan 8.280 nan 0.000 0.555 52 T N -3.190 111.386 114.554 0.037 0.000 3.145 52 T HA 0.060 4.409 4.350 -0.002 0.000 0.281 52 T C 1.542 176.247 174.700 0.008 0.000 1.003 52 T CA -0.205 61.886 62.100 -0.015 0.000 0.901 52 T CB 0.412 69.261 68.868 -0.031 0.000 1.112 52 T HN -0.007 nan 8.240 nan 0.000 0.535 53 Q N 2.425 122.234 119.800 0.014 0.000 2.197 53 Q HA -0.122 4.217 4.340 -0.002 0.000 0.207 53 Q C 2.188 178.224 176.000 0.060 0.000 0.984 53 Q CA 2.173 57.994 55.803 0.029 0.000 0.869 53 Q CB -0.946 27.802 28.738 0.016 0.000 0.906 53 Q HN 0.682 nan 8.270 nan 0.000 0.426 54 V N -2.253 117.703 119.914 0.071 0.000 2.867 54 V HA -0.141 3.978 4.120 -0.002 0.000 0.260 54 V C 1.779 177.978 176.094 0.175 0.000 1.099 54 V CA 1.529 63.905 62.300 0.127 0.000 1.122 54 V CB -0.656 31.265 31.823 0.164 0.000 0.708 54 V HN 0.333 nan 8.190 nan 0.000 0.490 55 L N 0.051 121.364 121.223 0.150 0.000 2.529 55 L HA 0.100 4.438 4.340 -0.002 0.000 0.223 55 L C 2.686 179.665 176.870 0.183 0.000 1.113 55 L CA 0.960 55.917 54.840 0.195 0.000 0.861 55 L CB -0.161 41.993 42.059 0.158 0.000 1.012 55 L HN 0.404 nan 8.230 nan 0.000 0.461 56 S N 0.655 116.434 115.700 0.132 0.000 2.356 56 S HA -0.164 4.304 4.470 -0.002 0.000 0.223 56 S C 1.818 176.499 174.600 0.135 0.000 1.032 56 S CA 1.683 59.950 58.200 0.111 0.000 1.005 56 S CB -0.047 63.195 63.200 0.070 0.000 0.867 56 S HN 0.463 nan 8.310 nan 0.000 0.449 57 N N 1.807 120.592 118.700 0.143 0.000 2.120 57 N HA -0.113 4.626 4.740 -0.002 0.000 0.188 57 N C 1.789 177.421 175.510 0.204 0.000 1.024 57 N CA 1.610 54.747 53.050 0.146 0.000 0.852 57 N CB -0.612 37.954 38.487 0.132 0.000 1.003 57 N HN 0.804 nan 8.380 nan 0.000 0.424 58 E N 0.989 121.355 120.200 0.277 0.000 2.150 58 E HA -0.106 4.242 4.350 -0.002 0.000 0.193 58 E C 1.883 178.689 176.600 0.343 0.000 0.985 58 E CA 0.633 57.274 56.400 0.403 0.000 0.814 58 E CB -0.505 29.413 29.700 0.364 0.000 0.752 58 E HN 0.302 nan 8.360 nan 0.000 0.466 59 L N 0.991 122.382 121.223 0.280 0.000 2.083 59 L HA -0.150 4.189 4.340 -0.002 0.000 0.209 59 L C 2.808 179.808 176.870 0.216 0.000 1.083 59 L CA 1.650 56.654 54.840 0.273 0.000 0.752 59 L CB -0.436 41.773 42.059 0.250 0.000 0.899 59 L HN 0.237 nan 8.230 nan 0.000 0.433 60 E N 0.245 120.543 120.200 0.164 0.000 2.077 60 E HA -0.285 4.064 4.350 -0.002 0.000 0.193 60 E C 2.038 178.699 176.600 0.101 0.000 0.989 60 E CA 1.252 57.720 56.400 0.113 0.000 0.800 60 E CB 0.172 29.918 29.700 0.077 0.000 0.746 60 E HN 0.310 nan 8.360 nan 0.000 0.452 61 E N 0.795 121.060 120.200 0.108 0.000 2.077 61 E HA -0.177 4.171 4.350 -0.002 0.000 0.193 61 E C 1.878 178.514 176.600 0.061 0.000 0.989 61 E CA 1.279 57.689 56.400 0.016 0.000 0.800 61 E CB -0.268 29.380 29.700 -0.085 0.000 0.746 61 E HN 0.361 nan 8.360 nan 0.000 0.452 62 I N 0.554 121.245 120.570 0.203 0.000 2.208 62 I HA -0.329 3.840 4.170 -0.002 0.000 0.245 62 I C 2.507 178.765 176.117 0.235 0.000 1.097 62 I CA 1.400 62.859 61.300 0.265 0.000 1.363 62 I CB -0.328 37.837 38.000 0.274 0.000 1.051 62 I HN 0.242 nan 8.210 nan 0.000 0.413 63 Q N 0.100 120.020 119.800 0.200 0.000 2.124 63 Q HA -0.234 4.104 4.340 -0.002 0.000 0.202 63 Q C 2.274 178.368 176.000 0.156 0.000 0.977 63 Q CA 1.176 57.090 55.803 0.185 0.000 0.850 63 Q CB -0.134 28.692 28.738 0.147 0.000 0.901 63 Q HN 0.566 nan 8.270 nan 0.000 0.429 64 Q N 0.476 120.331 119.800 0.092 0.000 2.079 64 Q HA -0.106 4.233 4.340 -0.002 0.000 0.200 64 Q C 2.283 178.336 176.000 0.089 0.000 0.974 64 Q CA 1.026 56.862 55.803 0.055 0.000 0.840 64 Q CB -0.241 28.487 28.738 -0.016 0.000 0.898 64 Q HN 0.429 nan 8.270 nan 0.000 0.430 65 L N 0.334 121.591 121.223 0.057 0.000 2.083 65 L HA -0.179 4.160 4.340 -0.002 0.000 0.209 65 L C 2.422 179.287 176.870 -0.007 0.000 1.083 65 L CA 0.798 55.638 54.840 0.000 0.000 0.752 65 L CB -0.447 41.575 42.059 -0.062 0.000 0.899 65 L HN 0.167 nan 8.230 nan 0.000 0.433 66 L N -1.792 119.509 121.223 0.129 0.000 2.141 66 L HA -0.200 4.139 4.340 -0.002 0.000 0.209 66 L C 2.476 179.412 176.870 0.111 0.000 1.094 66 L CA 0.956 55.876 54.840 0.133 0.000 0.763 66 L CB -0.418 41.774 42.059 0.222 0.000 0.908 66 L HN 0.141 nan 8.230 nan 0.000 0.437 67 F N 1.296 121.263 119.950 0.028 0.000 2.134 67 F HA -0.263 4.262 4.527 -0.003 0.000 0.299 67 F C 2.231 178.039 175.800 0.013 0.000 1.097 67 F CA 1.732 59.750 58.000 0.030 0.000 1.264 67 F CB -0.097 38.921 39.000 0.030 0.000 1.001 67 F HN 0.149 nan 8.300 nan 0.000 0.479 68 D N -0.631 119.861 120.400 0.153 0.000 2.117 68 D HA -0.186 4.452 4.640 -0.002 0.000 0.197 68 D C 2.498 178.768 176.300 -0.051 0.000 0.987 68 D CA 1.491 55.542 54.000 0.086 0.000 0.829 68 D CB -0.905 39.991 40.800 0.161 0.000 0.961 68 D HN 0.303 nan 8.370 nan 0.000 0.460 69 C N 0.758 119.894 119.300 -0.274 0.000 2.432 69 C HA -0.019 4.440 4.460 -0.002 0.000 0.277 69 C C 2.833 177.721 174.990 -0.171 0.000 1.249 69 C CA 0.951 59.737 59.018 -0.387 0.000 1.725 69 C CB -1.198 26.297 27.740 -0.407 0.000 2.028 69 C HN 0.452 nan 8.230 nan 0.000 0.477 70 G N -0.399 108.319 108.800 -0.136 0.000 2.440 70 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.218 70 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.218 70 G C 1.465 176.219 174.900 -0.242 0.000 1.154 70 G CA 1.315 46.326 45.100 -0.149 0.000 0.767 70 G HN 0.725 nan 8.290 nan 0.000 0.552 71 H N 1.370 120.255 119.070 -0.307 0.000 2.319 71 H HA -0.112 4.443 4.556 -0.002 0.000 0.297 71 H C 1.973 177.222 175.328 -0.132 0.000 1.097 71 H CA 2.030 57.932 56.048 -0.244 0.000 1.285 71 H CB -0.279 29.415 29.762 -0.113 0.000 1.368 71 H HN 0.234 nan 8.280 nan 0.000 0.495 72 D N 0.537 120.975 120.400 0.063 0.000 2.144 72 D HA -0.076 4.563 4.640 -0.002 0.000 0.200 72 D C 2.646 178.923 176.300 -0.038 0.000 0.978 72 D CA 0.614 54.662 54.000 0.079 0.000 0.833 72 D CB -0.277 40.532 40.800 0.015 0.000 0.961 72 D HN 0.373 nan 8.370 nan 0.000 0.470 73 L N 0.269 121.438 121.223 -0.091 0.000 2.141 73 L HA -0.069 4.269 4.340 -0.002 0.000 0.209 73 L C 2.157 179.017 176.870 -0.016 0.000 1.094 73 L CA 0.904 55.734 54.840 -0.016 0.000 0.763 73 L CB -0.277 41.819 42.059 0.061 0.000 0.908 73 L HN -0.018 nan 8.230 nan 0.000 0.437 74 A N -1.342 121.295 122.820 -0.304 0.000 2.235 74 A HA 0.037 4.356 4.320 -0.002 0.000 0.208 74 A C 0.894 178.313 177.584 -0.274 0.000 1.172 74 A CA 0.483 52.213 52.037 -0.512 0.000 0.786 74 A CB -0.365 17.989 19.000 -1.077 0.000 0.804 74 A HN 0.251 nan 8.150 nan 0.000 0.479 75 T N 2.678 117.141 114.554 -0.152 0.000 2.756 75 T HA 0.459 4.808 4.350 -0.002 0.000 0.290 75 T C -2.838 171.906 174.700 0.073 0.000 0.985 75 T CA -1.123 60.928 62.100 -0.081 0.000 0.955 75 T CB 1.415 70.248 68.868 -0.059 0.000 0.930 75 T HN 0.031 nan 8.240 nan 0.000 0.451 76 P HA 0.199 nan 4.420 nan 0.000 0.268 76 P C 0.512 177.791 177.300 -0.035 0.000 1.205 76 P CA -0.247 62.873 63.100 0.032 0.000 0.771 76 P CB 0.533 32.236 31.700 0.006 0.000 0.858 77 A N 3.095 125.928 122.820 0.023 0.000 2.019 77 A HA -0.176 4.143 4.320 -0.002 0.000 0.219 77 A C 1.308 178.809 177.584 -0.139 0.000 1.164 77 A CA 1.911 53.893 52.037 -0.092 0.000 0.644 77 A CB -0.991 18.067 19.000 0.097 0.000 0.805 77 A HN 0.641 nan 8.150 nan 0.000 0.449 78 D N -0.674 119.688 120.400 -0.064 0.000 2.342 78 D HA 0.102 4.741 4.640 -0.002 0.000 0.221 78 D C -0.241 176.029 176.300 -0.051 0.000 1.101 78 D CA -0.273 53.696 54.000 -0.052 0.000 0.837 78 D CB -0.738 40.051 40.800 -0.018 0.000 0.938 78 D HN 0.346 nan 8.370 nan 0.000 0.508 79 D N 0.737 121.098 120.400 -0.065 0.000 2.358 79 D HA -0.001 4.638 4.640 -0.002 0.000 0.258 79 D C 1.105 177.383 176.300 -0.037 0.000 1.223 79 D CA -0.032 53.954 54.000 -0.023 0.000 0.886 79 D CB 0.911 41.718 40.800 0.012 0.000 1.120 79 D HN -0.154 nan 8.370 nan 0.000 0.482 80 E N 3.048 123.232 120.200 -0.026 0.000 2.152 80 E HA -0.074 4.274 4.350 -0.002 0.000 0.192 80 E C 1.429 177.983 176.600 -0.077 0.000 0.983 80 E CA 0.681 57.051 56.400 -0.049 0.000 0.818 80 E CB 0.175 29.851 29.700 -0.039 0.000 0.758 80 E HN 0.486 nan 8.360 nan 0.000 0.467 81 R N 0.335 120.777 120.500 -0.096 0.000 2.280 81 R HA 0.111 4.450 4.340 -0.002 0.000 0.195 81 R C 0.036 176.023 176.300 -0.521 0.000 0.935 81 R CA 0.270 56.203 56.100 -0.280 0.000 1.033 81 R CB 0.016 30.124 30.300 -0.321 0.000 0.964 81 R HN 0.268 nan 8.270 nan 0.000 0.489 82 H N -1.228 117.817 119.070 -0.043 0.000 2.667 82 H HA 0.380 4.935 4.556 -0.003 0.000 0.353 82 H C -0.622 174.665 175.328 -0.069 0.000 1.072 82 H CA -0.335 55.699 56.048 -0.023 0.000 1.214 82 H CB 1.877 31.625 29.762 -0.024 0.000 1.600 82 H HN -0.182 nan 8.280 nan 0.000 0.527 83 S N 1.744 117.496 115.700 0.087 0.000 2.681 83 S HA 0.411 4.880 4.470 -0.002 0.000 0.299 83 S C -0.580 174.116 174.600 0.160 0.000 1.113 83 S CA -0.864 57.333 58.200 -0.005 0.000 1.013 83 S CB 0.757 63.961 63.200 0.008 0.000 1.076 83 S HN 0.282 nan 8.310 nan 0.000 0.534 84 F N 1.967 121.998 119.950 0.135 0.000 2.538 84 F HA 0.362 4.888 4.527 -0.002 0.000 0.371 84 F C 1.460 177.340 175.800 0.133 0.000 1.087 84 F CA -0.489 57.606 58.000 0.159 0.000 1.250 84 F CB -0.014 39.055 39.000 0.115 0.000 1.110 84 F HN 0.807 nan 8.300 nan 0.000 0.570 85 K N 3.530 124.141 120.400 0.351 0.000 2.367 85 K HA 0.136 4.455 4.320 -0.002 0.000 0.195 85 K C 0.140 176.811 176.600 0.119 0.000 1.060 85 K CA -0.004 56.371 56.287 0.147 0.000 1.022 85 K CB -0.480 32.017 32.500 -0.006 0.000 0.894 85 K HN 0.453 nan 8.250 nan 0.000 0.540 86 F N 2.878 122.843 119.950 0.026 0.000 2.445 86 F HA 0.386 4.913 4.527 0.000 0.000 0.359 86 F C -0.120 175.648 175.800 -0.053 0.000 1.101 86 F CA -0.687 57.279 58.000 -0.057 0.000 1.177 86 F CB 0.974 39.917 39.000 -0.094 0.000 1.110 86 F HN -0.041 nan 8.300 nan 0.000 0.522 87 K N 5.838 125.764 120.400 -0.790 0.000 2.358 87 K HA 0.154 4.472 4.320 -0.002 0.000 0.260 87 K C 0.421 176.508 176.600 -0.854 0.000 0.956 87 K CA -0.669 55.277 56.287 -0.569 0.000 0.834 87 K CB 1.881 34.197 32.500 -0.307 0.000 1.102 87 K HN 0.638 nan 8.250 nan 0.000 0.431 88 Q N 1.661 121.171 119.800 -0.483 0.000 2.230 88 Q HA -0.176 4.163 4.340 -0.002 0.000 0.202 88 Q C 1.554 177.486 176.000 -0.114 0.000 0.963 88 Q CA 1.445 57.107 55.803 -0.236 0.000 0.866 88 Q CB -0.034 28.778 28.738 0.123 0.000 0.931 88 Q HN 0.709 nan 8.270 nan 0.000 0.452 89 E N 0.320 120.453 120.200 -0.113 0.000 2.023 89 E HA -0.296 4.053 4.350 -0.002 0.000 0.196 89 E C 2.154 178.745 176.600 -0.015 0.000 1.003 89 E CA 1.478 57.856 56.400 -0.036 0.000 0.809 89 E CB -0.076 29.599 29.700 -0.042 0.000 0.755 89 E HN 0.486 nan 8.360 nan 0.000 0.449 90 Q N -0.042 119.717 119.800 -0.068 0.000 2.016 90 Q HA -0.081 4.257 4.340 -0.002 0.000 0.200 90 Q C -0.708 175.314 176.000 0.037 0.000 0.978 90 Q CA 1.861 57.644 55.803 -0.034 0.000 0.833 90 Q CB -1.030 27.653 28.738 -0.091 0.000 0.895 90 Q HN 0.293 nan 8.270 nan 0.000 0.427 91 P HA -0.049 nan 4.420 nan 0.000 0.218 91 P C 1.095 178.670 177.300 0.457 0.000 1.149 91 P CA 1.576 64.781 63.100 0.175 0.000 0.817 91 P CB -0.201 31.494 31.700 -0.008 0.000 0.785 92 T N -1.012 113.757 114.554 0.357 0.000 2.857 92 T HA -0.056 4.293 4.350 -0.002 0.000 0.266 92 T C 1.857 176.673 174.700 0.194 0.000 1.048 92 T CA 0.905 63.200 62.100 0.326 0.000 1.139 92 T CB -0.934 68.097 68.868 0.271 0.000 0.874 92 T HN -0.112 nan 8.240 nan 0.000 0.455 93 V N 0.276 120.285 119.914 0.158 0.000 2.407 93 V HA -0.157 3.962 4.120 -0.002 0.000 0.248 93 V C 2.016 178.194 176.094 0.141 0.000 1.055 93 V CA 1.449 63.814 62.300 0.110 0.000 1.049 93 V CB -0.604 31.267 31.823 0.080 0.000 0.662 93 V HN 0.650 nan 8.190 nan 0.000 0.455 94 W N 0.470 121.769 121.300 -0.001 0.000 2.355 94 W HA -0.175 4.479 4.660 -0.010 0.000 0.309 94 W C 2.142 178.635 176.519 -0.043 0.000 1.206 94 W CA 1.680 59.012 57.345 -0.022 0.000 1.284 94 W CB -0.293 29.161 29.460 -0.010 0.000 1.145 94 W HN 0.147 nan 8.180 nan 0.000 0.502 95 L N 0.405 121.642 121.223 0.024 0.000 2.046 95 L HA -0.230 4.108 4.340 -0.002 0.000 0.208 95 L C 2.429 179.193 176.870 -0.176 0.000 1.077 95 L CA 1.949 56.658 54.840 -0.218 0.000 0.747 95 L CB -0.962 41.050 42.059 -0.079 0.000 0.896 95 L HN 0.057 nan 8.230 nan 0.000 0.432 96 E N -0.061 120.090 120.200 -0.082 0.000 2.110 96 E HA -0.227 4.122 4.350 -0.002 0.000 0.193 96 E C 2.068 178.581 176.600 -0.145 0.000 0.988 96 E CA 1.077 57.427 56.400 -0.084 0.000 0.804 96 E CB -0.010 29.672 29.700 -0.031 0.000 0.745 96 E HN 0.516 nan 8.360 nan 0.000 0.458 97 E N 0.868 120.968 120.200 -0.167 0.000 2.077 97 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 97 E C 1.956 178.342 176.600 -0.356 0.000 0.989 97 E CA 0.978 57.254 56.400 -0.207 0.000 0.800 97 E CB 0.053 29.657 29.700 -0.161 0.000 0.746 97 E HN 0.135 nan 8.360 nan 0.000 0.452 98 K N 0.466 120.564 120.400 -0.503 0.000 2.025 98 K HA -0.107 4.211 4.320 -0.002 0.000 0.207 98 K C 2.179 178.299 176.600 -0.801 0.000 1.049 98 K CA 1.017 56.815 56.287 -0.816 0.000 0.933 98 K CB -0.137 31.898 32.500 -0.774 0.000 0.714 98 K HN 0.100 nan 8.250 nan 0.000 0.438 99 I N 1.719 122.051 120.570 -0.397 0.000 2.163 99 I HA -0.327 3.842 4.170 -0.002 0.000 0.243 99 I C 1.755 177.745 176.117 -0.211 0.000 1.085 99 I CA 1.318 62.478 61.300 -0.233 0.000 1.347 99 I CB -0.369 37.570 38.000 -0.101 0.000 1.044 99 I HN 0.152 nan 8.210 nan 0.000 0.408 100 D N 0.812 121.088 120.400 -0.206 0.000 2.104 100 D HA -0.165 4.474 4.640 -0.002 0.000 0.194 100 D C 1.946 178.138 176.300 -0.181 0.000 0.994 100 D CA 1.238 55.146 54.000 -0.154 0.000 0.830 100 D CB -0.542 40.180 40.800 -0.130 0.000 0.959 100 D HN 0.297 nan 8.370 nan 0.000 0.452 101 N N -0.072 118.459 118.700 -0.282 0.000 2.120 101 N HA -0.141 4.598 4.740 -0.002 0.000 0.188 101 N C 1.809 177.206 175.510 -0.189 0.000 1.024 101 N CA 0.775 53.670 53.050 -0.257 0.000 0.852 101 N CB -0.419 37.866 38.487 -0.337 0.000 1.003 101 N HN 0.297 nan 8.380 nan 0.000 0.424 102 Y N 1.296 121.381 120.300 -0.358 0.000 2.314 102 Y HA 0.048 4.600 4.550 0.005 0.000 0.293 102 Y C 2.528 178.275 175.900 -0.256 0.000 1.129 102 Y CA 0.491 58.332 58.100 -0.431 0.000 1.201 102 Y CB -1.154 37.035 38.460 -0.452 0.000 0.999 102 Y HN 0.020 nan 8.280 nan 0.000 0.541 103 T N -0.032 114.504 114.554 -0.031 0.000 2.746 103 T HA -0.197 4.151 4.350 -0.002 0.000 0.267 103 T C 1.834 176.506 174.700 -0.047 0.000 1.039 103 T CA 1.537 63.623 62.100 -0.024 0.000 1.142 103 T CB -0.203 68.657 68.868 -0.012 0.000 0.866 103 T HN 0.390 nan 8.240 nan 0.000 0.444 104 Q N -0.081 119.678 119.800 -0.069 0.000 2.119 104 Q HA -0.012 4.327 4.340 -0.002 0.000 0.201 104 Q C 2.475 178.426 176.000 -0.082 0.000 0.972 104 Q CA 0.979 56.743 55.803 -0.064 0.000 0.847 104 Q CB -0.245 28.453 28.738 -0.066 0.000 0.903 104 Q HN 0.304 nan 8.270 nan 0.000 0.433 105 V N 0.691 120.523 119.914 -0.138 0.000 2.788 105 V HA -0.025 4.093 4.120 -0.002 0.000 0.251 105 V C 0.955 176.860 176.094 -0.316 0.000 1.068 105 V CA 0.370 62.535 62.300 -0.225 0.000 1.090 105 V CB 0.416 32.052 31.823 -0.313 0.000 0.710 105 V HN 0.215 nan 8.190 nan 0.000 0.467 106 V N -0.818 118.948 119.914 -0.247 0.000 3.083 106 V HA 0.475 4.594 4.120 -0.002 0.000 0.306 106 V C -2.185 173.900 176.094 -0.016 0.000 1.077 106 V CA -2.092 60.123 62.300 -0.142 0.000 1.073 106 V CB -0.134 31.645 31.823 -0.073 0.000 1.081 106 V HN 0.272 nan 8.190 nan 0.000 0.474 107 P HA 0.317 nan 4.420 nan 0.000 0.267 107 P C -0.189 177.127 177.300 0.026 0.000 1.205 107 P CA 0.324 63.451 63.100 0.046 0.000 0.765 107 P CB 0.264 32.001 31.700 0.061 0.000 0.828 108 A N 3.266 126.097 122.820 0.019 0.000 2.462 108 A HA 0.477 4.796 4.320 -0.002 0.000 0.243 108 A C 0.220 177.813 177.584 0.015 0.000 1.076 108 A CA -0.005 52.040 52.037 0.015 0.000 0.773 108 A CB -0.169 18.836 19.000 0.009 0.000 1.010 108 A HN 0.485 nan 8.150 nan 0.000 0.493 109 V N -2.191 117.733 119.914 0.017 0.000 3.007 109 V HA 0.937 5.056 4.120 -0.002 0.000 0.311 109 V C 0.183 176.275 176.094 -0.004 0.000 1.120 109 V CA -0.167 62.137 62.300 0.008 0.000 0.980 109 V CB 1.030 32.864 31.823 0.018 0.000 1.033 109 V HN 1.202 nan 8.190 nan 0.000 0.429 110 K N 1.071 121.462 120.400 -0.015 0.000 2.402 110 K HA 0.472 4.791 4.320 -0.002 0.000 0.203 110 K C 0.675 177.272 176.600 -0.006 0.000 1.077 110 K CA 0.315 56.593 56.287 -0.015 0.000 1.051 110 K CB 0.115 32.615 32.500 0.000 0.000 0.907 110 K HN 0.784 nan 8.250 nan 0.000 0.554 111 K N -0.394 119.983 120.400 -0.038 0.000 2.098 111 K HA 0.587 4.906 4.320 -0.002 0.000 0.258 111 K C -0.918 175.719 176.600 0.061 0.000 0.973 111 K CA -0.981 55.252 56.287 -0.089 0.000 0.898 111 K CB 1.078 33.346 32.500 -0.387 0.000 1.057 111 K HN 0.177 nan 8.250 nan 0.000 0.447 112 F N 2.603 122.884 119.950 0.552 0.000 2.563 112 F HA 0.066 4.593 4.527 -0.000 0.000 0.363 112 F C 0.965 177.054 175.800 0.482 0.000 1.123 112 F CA -0.373 58.110 58.000 0.804 0.000 1.307 112 F CB 0.286 39.720 39.000 0.723 0.000 1.115 112 F HN 0.337 nan 8.300 nan 0.000 0.592 113 I N 2.467 123.316 120.570 0.465 0.000 2.392 113 I HA 0.449 4.618 4.170 -0.002 0.000 0.295 113 I C -0.879 175.396 176.117 0.263 0.000 0.985 113 I CA -0.783 60.696 61.300 0.297 0.000 1.221 113 I CB 1.214 39.346 38.000 0.219 0.000 1.366 113 I HN 0.360 nan 8.210 nan 0.000 0.467 114 L N 6.695 128.017 121.223 0.166 0.000 2.380 114 L HA 0.366 4.705 4.340 -0.002 0.000 0.273 114 L C -1.951 174.873 176.870 -0.077 0.000 1.138 114 L CA -1.695 53.189 54.840 0.072 0.000 0.832 114 L CB 0.360 42.461 42.059 0.069 0.000 1.124 114 L HN 0.481 nan 8.230 nan 0.000 0.454 115 P HA 0.265 nan 4.420 nan 0.000 0.276 115 P C -0.088 177.076 177.300 -0.227 0.000 1.253 115 P CA 0.236 62.972 63.100 -0.606 0.000 0.766 115 P CB 1.251 32.653 31.700 -0.496 0.000 0.845 116 G N 1.005 109.754 108.800 -0.086 0.000 2.344 116 G HA2 0.514 4.473 3.960 -0.002 0.000 0.282 116 G HA3 0.514 4.473 3.960 -0.002 0.000 0.282 116 G C -0.441 174.506 174.900 0.080 0.000 1.281 116 G CA 0.659 45.787 45.100 0.046 0.000 0.877 116 G HN 0.775 nan 8.290 nan 0.000 0.494 117 G N -1.614 107.216 108.800 0.050 0.000 2.436 117 G HA2 0.477 4.435 3.960 -0.002 0.000 0.205 117 G HA3 0.477 4.435 3.960 -0.002 0.000 0.205 117 G C 0.736 175.647 174.900 0.019 0.000 1.188 117 G CA 0.869 45.987 45.100 0.030 0.000 1.267 117 G HN 2.527 nan 8.290 nan 0.000 0.536 118 T N -0.811 113.744 114.554 0.002 0.000 2.748 118 T HA 0.421 4.769 4.350 -0.002 0.000 0.304 118 T C 1.376 176.087 174.700 0.018 0.000 1.041 118 T CA 1.139 63.230 62.100 -0.015 0.000 1.033 118 T CB 1.491 70.328 68.868 -0.053 0.000 0.995 118 T HN 0.823 nan 8.240 nan 0.000 0.536 119 Q N -0.495 119.312 119.800 0.011 0.000 2.084 119 Q HA -0.109 4.230 4.340 -0.002 0.000 0.202 119 Q C 2.007 178.037 176.000 0.050 0.000 0.978 119 Q CA 1.330 57.158 55.803 0.042 0.000 0.844 119 Q CB -0.261 28.491 28.738 0.023 0.000 0.898 119 Q HN 0.724 nan 8.270 nan 0.000 0.426 120 L N 0.241 121.468 121.223 0.007 0.000 2.027 120 L HA -0.053 4.285 4.340 -0.002 0.000 0.206 120 L C 2.175 179.064 176.870 0.033 0.000 1.074 120 L CA 2.088 56.930 54.840 0.004 0.000 0.745 120 L CB -0.743 41.298 42.059 -0.030 0.000 0.898 120 L HN 0.212 nan 8.230 nan 0.000 0.433 121 A N -1.371 121.461 122.820 0.019 0.000 1.902 121 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 121 A C 2.375 180.031 177.584 0.119 0.000 1.181 121 A CA 2.032 54.083 52.037 0.023 0.000 0.623 121 A CB -0.955 18.057 19.000 0.019 0.000 0.818 121 A HN 0.535 nan 8.150 nan 0.000 0.443 122 S N -0.093 115.703 115.700 0.160 0.000 2.368 122 S HA -0.034 4.434 4.470 -0.002 0.000 0.225 122 S C 2.296 177.051 174.600 0.259 0.000 1.030 122 S CA 1.153 59.484 58.200 0.218 0.000 0.999 122 S CB -0.471 62.825 63.200 0.159 0.000 0.844 122 S HN 0.806 nan 8.310 nan 0.000 0.459 123 A N 1.267 124.252 122.820 0.275 0.000 1.972 123 A HA 0.016 4.334 4.320 -0.002 0.000 0.219 123 A C 2.080 179.900 177.584 0.394 0.000 1.169 123 A CA 1.068 53.380 52.037 0.458 0.000 0.635 123 A CB -0.650 18.536 19.000 0.311 0.000 0.810 123 A HN 0.455 nan 8.150 nan 0.000 0.446 124 L N -1.490 119.837 121.223 0.174 0.000 2.141 124 L HA -0.143 4.196 4.340 -0.002 0.000 0.209 124 L C 2.560 179.427 176.870 -0.006 0.000 1.094 124 L CA 0.964 55.841 54.840 0.062 0.000 0.763 124 L CB -0.594 41.480 42.059 0.025 0.000 0.908 124 L HN 0.448 nan 8.230 nan 0.000 0.437 125 H N -0.837 118.293 119.070 0.100 0.000 2.389 125 H HA -0.089 4.466 4.556 -0.002 0.000 0.299 125 H C 2.397 177.737 175.328 0.019 0.000 1.081 125 H CA 1.512 57.612 56.048 0.086 0.000 1.345 125 H CB 0.039 29.851 29.762 0.083 0.000 1.393 125 H HN 0.144 nan 8.280 nan 0.000 0.520 126 V N 1.177 121.157 119.914 0.110 0.000 2.343 126 V HA -0.256 3.862 4.120 -0.002 0.000 0.247 126 V C 2.843 178.767 176.094 -0.284 0.000 1.051 126 V CA 1.539 63.734 62.300 -0.174 0.000 1.036 126 V CB -1.024 30.547 31.823 -0.419 0.000 0.654 126 V HN 0.450 nan 8.190 nan 0.000 0.451 127 A N 0.118 122.858 122.820 -0.133 0.000 1.908 127 A HA -0.294 4.025 4.320 -0.002 0.000 0.218 127 A C 2.406 179.797 177.584 -0.321 0.000 1.181 127 A CA 2.223 54.061 52.037 -0.332 0.000 0.627 127 A CB -0.633 17.853 19.000 -0.858 0.000 0.818 127 A HN 0.516 nan 8.150 nan 0.000 0.445 128 R N -0.298 120.140 120.500 -0.103 0.000 2.096 128 R HA -0.181 4.157 4.340 -0.002 0.000 0.240 128 R C 2.318 178.690 176.300 0.120 0.000 1.139 128 R CA 2.536 58.748 56.100 0.185 0.000 0.952 128 R CB -0.642 29.825 30.300 0.277 0.000 0.854 128 R HN 0.663 nan 8.270 nan 0.000 0.436 129 T N -1.627 112.952 114.554 0.041 0.000 2.942 129 T HA 0.014 4.362 4.350 -0.002 0.000 0.265 129 T C 2.025 176.705 174.700 -0.034 0.000 1.062 129 T CA 0.993 63.098 62.100 0.008 0.000 1.139 129 T CB -0.226 68.630 68.868 -0.019 0.000 0.883 129 T HN 0.242 nan 8.240 nan 0.000 0.468 130 I N 1.647 122.162 120.570 -0.092 0.000 2.315 130 I HA -0.118 4.051 4.170 -0.002 0.000 0.248 130 I C 2.829 178.955 176.117 0.015 0.000 1.117 130 I CA 1.176 62.430 61.300 -0.077 0.000 1.404 130 I CB -0.767 37.148 38.000 -0.141 0.000 1.071 130 I HN 0.262 nan 8.210 nan 0.000 0.419 131 T N 0.657 115.255 114.554 0.072 0.000 2.720 131 T HA -0.193 4.156 4.350 -0.002 0.000 0.268 131 T C 2.025 176.783 174.700 0.096 0.000 1.037 131 T CA 1.447 63.636 62.100 0.147 0.000 1.144 131 T CB -0.241 68.800 68.868 0.289 0.000 0.864 131 T HN 0.318 nan 8.240 nan 0.000 0.444 132 R N 0.349 120.896 120.500 0.078 0.000 2.115 132 R HA 0.069 4.408 4.340 -0.002 0.000 0.230 132 R C 2.659 178.976 176.300 0.028 0.000 1.111 132 R CA 1.006 57.137 56.100 0.053 0.000 0.976 132 R CB -0.174 30.157 30.300 0.051 0.000 0.870 132 R HN 0.282 nan 8.270 nan 0.000 0.445 133 R N 0.826 121.334 120.500 0.014 0.000 2.073 133 R HA -0.098 4.241 4.340 -0.002 0.000 0.234 133 R C 2.164 178.469 176.300 0.009 0.000 1.134 133 R CA 1.548 57.648 56.100 -0.000 0.000 0.952 133 R CB -0.275 30.013 30.300 -0.020 0.000 0.850 133 R HN 0.215 nan 8.270 nan 0.000 0.433 134 A N 0.936 123.771 122.820 0.024 0.000 1.908 134 A HA -0.252 4.066 4.320 -0.002 0.000 0.218 134 A C 2.066 179.669 177.584 0.032 0.000 1.181 134 A CA 1.812 53.869 52.037 0.033 0.000 0.627 134 A CB -0.717 18.318 19.000 0.059 0.000 0.818 134 A HN 0.634 nan 8.150 nan 0.000 0.445 135 E N -0.312 119.911 120.200 0.038 0.000 2.085 135 E HA -0.242 4.107 4.350 -0.002 0.000 0.194 135 E C 2.270 178.883 176.600 0.022 0.000 0.994 135 E CA 1.255 57.675 56.400 0.033 0.000 0.801 135 E CB -0.118 29.604 29.700 0.036 0.000 0.743 135 E HN 0.615 nan 8.360 nan 0.000 0.453 136 R N -0.044 120.465 120.500 0.015 0.000 2.091 136 R HA -0.181 4.157 4.340 -0.002 0.000 0.238 136 R C 2.472 178.775 176.300 0.005 0.000 1.136 136 R CA 1.556 57.660 56.100 0.007 0.000 0.959 136 R CB -0.281 30.020 30.300 0.001 0.000 0.856 136 R HN 0.140 nan 8.270 nan 0.000 0.437 137 Q N 1.082 120.884 119.800 0.003 0.000 2.172 137 Q HA -0.011 4.327 4.340 -0.002 0.000 0.200 137 Q C 1.789 177.793 176.000 0.006 0.000 0.964 137 Q CA 1.257 57.059 55.803 -0.002 0.000 0.855 137 Q CB -0.041 28.690 28.738 -0.011 0.000 0.918 137 Q HN 0.349 nan 8.270 nan 0.000 0.444 138 I N -0.876 119.702 120.570 0.014 0.000 2.252 138 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 138 I C 1.906 178.034 176.117 0.018 0.000 1.102 138 I CA 0.708 62.019 61.300 0.019 0.000 1.385 138 I CB -0.175 37.838 38.000 0.022 0.000 1.064 138 I HN 0.020 nan 8.210 nan 0.000 0.414 139 V N 0.460 120.384 119.914 0.016 0.000 2.427 139 V HA -0.310 3.809 4.120 -0.002 0.000 0.248 139 V C 2.464 178.566 176.094 0.013 0.000 1.051 139 V CA 1.967 64.276 62.300 0.015 0.000 1.048 139 V CB -0.691 31.140 31.823 0.014 0.000 0.666 139 V HN 0.514 nan 8.190 nan 0.000 0.456 140 Q N -0.346 119.459 119.800 0.009 0.000 2.096 140 Q HA -0.259 4.080 4.340 -0.002 0.000 0.204 140 Q C 2.238 178.246 176.000 0.012 0.000 0.982 140 Q CA 2.136 57.943 55.803 0.007 0.000 0.850 140 Q CB -0.229 28.509 28.738 -0.000 0.000 0.901 140 Q HN 0.551 nan 8.270 nan 0.000 0.422 141 L N 0.572 121.804 121.223 0.016 0.000 2.017 141 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 141 L C 2.384 179.273 176.870 0.031 0.000 1.073 141 L CA 2.169 57.025 54.840 0.026 0.000 0.745 141 L CB -0.600 41.479 42.059 0.033 0.000 0.894 141 L HN 0.451 nan 8.230 nan 0.000 0.432 142 M N -0.962 118.655 119.600 0.028 0.000 2.202 142 M HA -0.249 4.230 4.480 -0.002 0.000 0.262 142 M C 2.166 178.484 176.300 0.029 0.000 1.063 142 M CA 1.646 56.964 55.300 0.030 0.000 1.097 142 M CB -0.156 32.459 32.600 0.025 0.000 1.382 142 M HN 0.238 nan 8.290 nan 0.000 0.413 143 R N -0.124 120.390 120.500 0.023 0.000 2.280 143 R HA -0.057 4.282 4.340 -0.002 0.000 0.207 143 R C 1.329 177.643 176.300 0.022 0.000 1.043 143 R CA 1.126 57.239 56.100 0.021 0.000 1.006 143 R CB 0.014 30.323 30.300 0.015 0.000 0.885 143 R HN 0.599 nan 8.270 nan 0.000 0.467 144 E N -0.591 119.625 120.200 0.026 0.000 2.399 144 E HA 0.082 4.430 4.350 -0.002 0.000 0.205 144 E C -0.088 176.533 176.600 0.036 0.000 0.906 144 E CA 0.286 56.703 56.400 0.028 0.000 0.998 144 E CB 0.772 30.488 29.700 0.026 0.000 1.002 144 E HN 0.096 nan 8.360 nan 0.000 0.501 145 E N 1.035 121.261 120.200 0.044 0.000 2.383 145 E HA 0.243 4.591 4.350 -0.002 0.000 0.275 145 E C -1.023 175.618 176.600 0.068 0.000 0.918 145 E CA -0.481 55.952 56.400 0.056 0.000 0.764 145 E CB 1.654 31.392 29.700 0.064 0.000 1.252 145 E HN 0.019 nan 8.360 nan 0.000 0.449 146 Q N 1.464 121.314 119.800 0.083 0.000 2.297 146 Q HA 0.351 4.690 4.340 -0.002 0.000 0.267 146 Q C 0.335 176.429 176.000 0.158 0.000 1.006 146 Q CA 0.172 56.041 55.803 0.110 0.000 0.896 146 Q CB 0.319 29.126 28.738 0.116 0.000 1.186 146 Q HN 0.421 nan 8.270 nan 0.000 0.392 147 I N -1.311 119.331 120.570 0.120 0.000 3.067 147 I HA 0.500 4.669 4.170 -0.002 0.000 0.312 147 I C -0.433 175.638 176.117 -0.077 0.000 1.073 147 I CA -1.411 59.923 61.300 0.058 0.000 1.016 147 I CB 1.712 39.709 38.000 -0.004 0.000 1.227 147 I HN 0.294 nan 8.210 nan 0.000 0.456 148 N N 2.757 121.144 118.700 -0.522 0.000 2.402 148 N HA 0.085 4.824 4.740 -0.002 0.000 0.259 148 N C 0.559 175.943 175.510 -0.210 0.000 1.167 148 N CA 0.085 52.760 53.050 -0.626 0.000 0.949 148 N CB 0.617 38.383 38.487 -1.202 0.000 1.212 148 N HN 0.593 nan 8.380 nan 0.000 0.493 149 Q N 1.704 121.464 119.800 -0.067 0.000 2.364 149 Q HA -0.123 4.216 4.340 -0.002 0.000 0.209 149 Q C 0.252 176.282 176.000 0.050 0.000 0.977 149 Q CA 0.966 56.771 55.803 0.004 0.000 0.885 149 Q CB 0.137 28.893 28.738 0.029 0.000 0.941 149 Q HN 0.637 nan 8.270 nan 0.000 0.464 150 D N -0.022 120.420 120.400 0.069 0.000 2.178 150 D HA -0.109 4.529 4.640 -0.002 0.000 0.201 150 D C 1.918 178.412 176.300 0.324 0.000 0.980 150 D CA 0.596 54.707 54.000 0.185 0.000 0.842 150 D CB 0.040 40.946 40.800 0.176 0.000 0.948 150 D HN 0.026 nan 8.370 nan 0.000 0.472 151 V N 0.606 120.623 119.914 0.172 0.000 2.343 151 V HA -0.197 3.922 4.120 -0.002 0.000 0.247 151 V C 2.316 178.471 176.094 0.102 0.000 1.051 151 V CA 1.025 63.340 62.300 0.024 0.000 1.036 151 V CB -0.382 31.361 31.823 -0.133 0.000 0.654 151 V HN 0.193 nan 8.190 nan 0.000 0.451 152 L N -0.008 121.262 121.223 0.078 0.000 2.046 152 L HA -0.116 4.223 4.340 -0.002 0.000 0.208 152 L C 2.156 179.089 176.870 0.105 0.000 1.077 152 L CA 1.823 56.707 54.840 0.073 0.000 0.747 152 L CB -0.550 41.537 42.059 0.047 0.000 0.896 152 L HN 0.217 nan 8.230 nan 0.000 0.432 153 I N -1.240 119.413 120.570 0.139 0.000 2.127 153 I HA -0.350 3.819 4.170 -0.002 0.000 0.241 153 I C 2.365 178.595 176.117 0.187 0.000 1.075 153 I CA 1.901 63.288 61.300 0.145 0.000 1.334 153 I CB -0.472 37.621 38.000 0.155 0.000 1.040 153 I HN 0.325 nan 8.210 nan 0.000 0.405 154 F N 1.381 121.418 119.950 0.144 0.000 2.102 154 F HA -0.221 4.302 4.527 -0.006 0.000 0.298 154 F C 2.334 178.188 175.800 0.090 0.000 1.105 154 F CA 1.586 59.684 58.000 0.162 0.000 1.239 154 F CB -0.119 39.060 39.000 0.299 0.000 0.991 154 F HN -0.106 nan 8.300 nan 0.000 0.474 155 I N 0.755 121.352 120.570 0.044 0.000 2.286 155 I HA -0.286 3.882 4.170 -0.002 0.000 0.248 155 I C 2.164 178.247 176.117 -0.056 0.000 1.115 155 I CA 1.390 62.663 61.300 -0.044 0.000 1.392 155 I CB -1.684 36.354 38.000 0.064 0.000 1.065 155 I HN 0.287 nan 8.210 nan 0.000 0.418 156 N N 1.575 120.268 118.700 -0.012 0.000 2.043 156 N HA -0.251 4.488 4.740 -0.002 0.000 0.193 156 N C 1.976 177.464 175.510 -0.038 0.000 1.037 156 N CA 1.677 54.725 53.050 -0.004 0.000 0.851 156 N CB -0.187 38.310 38.487 0.017 0.000 1.027 156 N HN 0.049 nan 8.380 nan 0.000 0.422 157 R N -0.129 120.326 120.500 -0.075 0.000 2.120 157 R HA 0.031 4.370 4.340 -0.002 0.000 0.234 157 R C 2.028 178.237 176.300 -0.151 0.000 1.123 157 R CA 0.635 56.681 56.100 -0.091 0.000 0.975 157 R CB -0.857 29.397 30.300 -0.076 0.000 0.866 157 R HN 0.354 nan 8.270 nan 0.000 0.446 158 L N 0.322 121.360 121.223 -0.308 0.000 2.131 158 L HA -0.123 4.216 4.340 -0.002 0.000 0.210 158 L C 1.946 178.779 176.870 -0.061 0.000 1.092 158 L CA 2.232 56.868 54.840 -0.341 0.000 0.759 158 L CB -0.645 41.111 42.059 -0.506 0.000 0.903 158 L HN 0.358 nan 8.230 nan 0.000 0.435 159 S N -2.101 113.643 115.700 0.073 0.000 2.428 159 S HA -0.127 4.342 4.470 -0.002 0.000 0.230 159 S C 1.652 176.368 174.600 0.194 0.000 1.014 159 S CA 0.886 59.223 58.200 0.229 0.000 0.957 159 S CB -0.574 62.738 63.200 0.187 0.000 0.784 159 S HN 0.468 nan 8.310 nan 0.000 0.499 160 D N 0.741 121.198 120.400 0.095 0.000 2.144 160 D HA -0.044 4.594 4.640 -0.002 0.000 0.200 160 D C 1.553 177.915 176.300 0.103 0.000 0.978 160 D CA 1.138 55.196 54.000 0.097 0.000 0.833 160 D CB -0.598 40.221 40.800 0.030 0.000 0.961 160 D HN 0.594 nan 8.370 nan 0.000 0.470 161 Y N 0.612 120.861 120.300 -0.085 0.000 2.128 161 Y HA -0.288 4.259 4.550 -0.005 0.000 0.284 161 Y C 1.928 177.795 175.900 -0.055 0.000 1.154 161 Y CA 1.572 59.572 58.100 -0.167 0.000 1.149 161 Y CB -0.501 37.727 38.460 -0.387 0.000 0.976 161 Y HN -0.157 nan 8.280 nan 0.000 0.505 162 F N -0.887 119.070 119.950 0.012 0.000 2.234 162 F HA -0.133 4.395 4.527 0.002 0.000 0.299 162 F C 2.223 177.932 175.800 -0.152 0.000 1.087 162 F CA 1.285 59.239 58.000 -0.077 0.000 1.340 162 F CB -1.310 37.767 39.000 0.128 0.000 1.031 162 F HN 0.197 nan 8.300 nan 0.000 0.500 163 F N 0.819 120.779 119.950 0.016 0.000 2.095 163 F HA -0.173 4.351 4.527 -0.004 0.000 0.298 163 F C 2.345 178.081 175.800 -0.107 0.000 1.104 163 F CA 1.561 59.531 58.000 -0.050 0.000 1.232 163 F CB -0.714 38.311 39.000 0.041 0.000 0.987 163 F HN -0.090 nan 8.300 nan 0.000 0.475 164 A N 0.230 123.016 122.820 -0.057 0.000 1.930 164 A HA -0.008 4.311 4.320 -0.002 0.000 0.217 164 A C 2.359 179.835 177.584 -0.179 0.000 1.175 164 A CA 1.626 53.597 52.037 -0.110 0.000 0.627 164 A CB -1.529 17.470 19.000 -0.001 0.000 0.815 164 A HN 0.512 nan 8.150 nan 0.000 0.443 165 A N -0.233 122.406 122.820 -0.301 0.000 1.969 165 A HA 0.236 4.554 4.320 -0.002 0.000 0.218 165 A C 2.447 179.894 177.584 -0.227 0.000 1.169 165 A CA 1.795 53.651 52.037 -0.303 0.000 0.635 165 A CB -0.840 17.871 19.000 -0.483 0.000 0.810 165 A HN 0.959 nan 8.150 nan 0.000 0.445 166 A N 0.030 122.666 122.820 -0.306 0.000 1.898 166 A HA -0.144 4.174 4.320 -0.002 0.000 0.216 166 A C 2.249 179.673 177.584 -0.267 0.000 1.181 166 A CA 1.393 53.221 52.037 -0.349 0.000 0.620 166 A CB -0.451 18.059 19.000 -0.816 0.000 0.819 166 A HN 0.528 nan 8.150 nan 0.000 0.442 167 R N -2.181 118.116 120.500 -0.338 0.000 2.096 167 R HA -0.144 4.194 4.340 -0.002 0.000 0.235 167 R C 2.131 178.389 176.300 -0.070 0.000 1.127 167 R CA 1.605 57.582 56.100 -0.206 0.000 0.968 167 R CB -0.544 29.585 30.300 -0.285 0.000 0.861 167 R HN 0.666 nan 8.270 nan 0.000 0.440 168 Y N 1.495 121.631 120.300 -0.274 0.000 2.181 168 Y HA -0.173 4.379 4.550 0.003 0.000 0.288 168 Y C 2.278 178.095 175.900 -0.138 0.000 1.146 168 Y CA 0.991 58.918 58.100 -0.289 0.000 1.164 168 Y CB -0.458 37.573 38.460 -0.716 0.000 0.982 168 Y HN 0.041 nan 8.280 nan 0.000 0.515 169 A N 0.345 123.050 122.820 -0.192 0.000 1.902 169 A HA -0.219 4.100 4.320 -0.002 0.000 0.217 169 A C 2.146 179.642 177.584 -0.147 0.000 1.181 169 A CA 1.850 53.765 52.037 -0.203 0.000 0.623 169 A CB -0.750 18.179 19.000 -0.118 0.000 0.818 169 A HN 0.541 nan 8.150 nan 0.000 0.443 170 N N -1.271 117.378 118.700 -0.084 0.000 2.120 170 N HA -0.183 4.556 4.740 -0.002 0.000 0.188 170 N C 1.588 177.070 175.510 -0.046 0.000 1.024 170 N CA 1.745 54.763 53.050 -0.053 0.000 0.852 170 N CB -0.674 37.804 38.487 -0.015 0.000 1.003 170 N HN 0.699 nan 8.380 nan 0.000 0.424 171 Y N 1.605 121.814 120.300 -0.151 0.000 2.165 171 Y HA -0.129 4.422 4.550 0.001 0.000 0.286 171 Y C 2.098 177.889 175.900 -0.182 0.000 1.155 171 Y CA 1.435 59.454 58.100 -0.134 0.000 1.164 171 Y CB -0.462 37.949 38.460 -0.082 0.000 0.978 171 Y HN -0.004 nan 8.280 nan 0.000 0.513 172 L N 0.167 121.225 121.223 -0.275 0.000 2.265 172 L HA -0.172 4.167 4.340 -0.002 0.000 0.215 172 L C 1.593 178.342 176.870 -0.202 0.000 1.117 172 L CA 1.540 56.181 54.840 -0.333 0.000 0.782 172 L CB -0.338 41.516 42.059 -0.343 0.000 0.914 172 L HN 0.346 nan 8.230 nan 0.000 0.441 173 E N -0.700 119.375 120.200 -0.209 0.000 2.501 173 E HA 0.047 4.395 4.350 -0.002 0.000 0.201 173 E C -0.147 176.333 176.600 -0.200 0.000 1.016 173 E CA -0.142 56.113 56.400 -0.242 0.000 0.920 173 E CB 0.544 30.060 29.700 -0.306 0.000 1.023 173 E HN 0.319 nan 8.360 nan 0.000 0.474 174 Q N 0.756 120.435 119.800 -0.201 0.000 2.475 174 Q HA -0.236 4.103 4.340 -0.002 0.000 0.280 174 Q C -0.211 175.728 176.000 -0.101 0.000 1.234 174 Q CA 0.526 56.235 55.803 -0.157 0.000 0.873 174 Q CB -1.394 27.259 28.738 -0.142 0.000 1.256 174 Q HN 0.145 nan 8.270 nan 0.000 0.475 175 Q N 1.431 121.177 119.800 -0.090 0.000 2.303 175 Q HA 0.347 4.686 4.340 -0.002 0.000 0.257 175 Q C -2.419 173.565 176.000 -0.027 0.000 0.941 175 Q CA -2.201 53.567 55.803 -0.059 0.000 0.931 175 Q CB 1.080 29.781 28.738 -0.062 0.000 1.215 175 Q HN -0.017 nan 8.270 nan 0.000 0.437 176 P HA 0.078 nan 4.420 nan 0.000 0.271 176 P C -0.843 176.463 177.300 0.010 0.000 1.216 176 P CA -0.058 63.043 63.100 0.002 0.000 0.776 176 P CB 0.647 32.347 31.700 0.000 0.000 0.881 177 D N 2.729 123.141 120.400 0.020 0.000 2.382 177 D HA 0.154 4.793 4.640 -0.002 0.000 0.245 177 D C 0.438 176.754 176.300 0.027 0.000 1.120 177 D CA 0.421 54.439 54.000 0.029 0.000 0.890 177 D CB 0.468 41.290 40.800 0.037 0.000 1.201 177 D HN 0.165 nan 8.370 nan 0.000 0.433 178 M N 1.790 121.408 119.600 0.031 0.000 2.318 178 M HA 0.293 4.772 4.480 -0.002 0.000 0.347 178 M C -0.365 175.963 176.300 0.047 0.000 1.175 178 M CA -0.841 54.477 55.300 0.029 0.000 1.075 178 M CB 1.267 33.883 32.600 0.027 0.000 1.614 178 M HN 0.070 nan 8.290 nan 0.000 0.456 179 L N 3.215 124.451 121.223 0.022 0.000 2.343 179 L HA 0.406 4.745 4.340 -0.002 0.000 0.275 179 L C -0.171 176.717 176.870 0.031 0.000 1.056 179 L CA -0.759 54.077 54.840 -0.006 0.000 0.804 179 L CB 0.178 42.176 42.059 -0.101 0.000 1.203 179 L HN 0.632 nan 8.230 nan 0.000 0.440 180 Y N 0.979 121.332 120.300 0.088 0.000 2.610 180 Y HA 0.373 4.921 4.550 -0.003 0.000 0.332 180 Y C 0.860 176.790 175.900 0.050 0.000 1.201 180 Y CA -0.816 57.322 58.100 0.063 0.000 1.465 180 Y CB 0.142 38.642 38.460 0.067 0.000 1.283 180 Y HN 0.709 nan 8.280 nan 0.000 0.563 181 R N 0.000 120.590 120.500 0.149 0.000 2.786 181 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 181 R CA 0.000 56.142 56.100 0.070 0.000 0.921 181 R CB 0.000 30.334 30.300 0.056 0.000 0.687 181 R HN 0.000 nan 8.270 nan 0.000 0.535